1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid

C12H23N2O2+ — CID 138677949

IUPAC1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
SMILESCCCCCCCN1CC[N+](C)=C1C(=O)O
InChIInChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-14-10-9-13(2)11(14)12(15)16/h3-10H2,1-2H3/p+1
InChIKeyCYTKAKVPVLKNPS-UHFFFAOYSA-O
MW227.33 g/mol
LogP1.40
Rot. Bonds7

About 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid

1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid (PubChem CID 138677949) has the molecular formula C12H23N2O2+ and a molecular weight of 227.33 g/mol. Its IUPAC name is 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid.

Molecular Properties

Compound Name1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
PubChem CID138677949
Molecular FormulaC12H23N2O2+
Molecular Weight227.33 g/mol
Exact Mass227.18
IUPAC Name1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid
SMILESCCCCCCCN1CC[N+](C)=C1C(=O)O
InChIInChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-14-10-9-13(2)11(14)12(15)16/h3-10H2,1-2H3/p+1
InChIKeyCYTKAKVPVLKNPS-UHFFFAOYSA-O
XLogP1.40
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylate
CID 138677948
1-methyl-3-pentyl-4,5-dihydroimidazol-1-ium-2-carboxylate
CID 138678018
1-butyl-3-methyl-4,5-dihydroimidazol-3-ium-2-amine
CID 162358246
1-butyl-2-chloro-3-methyl-4,5-dihydroimidazol-3-ium;ethane
CID 162358295
2-fluoro-1,3-dihexyl-4,5-dihydroimidazol-1-ium
CID 22002619
1,3-dioctylimidazolidin-2-one
CID 19987667
(1-octadecylpiperazin-2-ylidene)methanone
CID 175240829
1-decyl-3-hydroxy-1,3-diazinan-2-one
CID 15675482
1-hexylpiperazin-2-one
CID 62311409
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
The IUPAC name of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid (CID 138677949) is 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid.
What is the SMILES notation for 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
The canonical SMILES for 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid is CCCCCCCN1CC[N+](C)=C1C(=O)O.
What is the InChIKey of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
The InChIKey is CYTKAKVPVLKNPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N2O2/c1-3-4-5-6-7-8-14-10-9-13(2)11(14)12(15)16/h3-10H2,1-2H3/p+1.
What are the key properties of 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid?
1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid has a molecular weight of 227.33 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-methyl-4,5-dihydroimidazol-3-ium-2-carboxylic acid is sourced from PubChem (CID 138677949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).